Re: diasort: Not enough e- to doubly occupy core | 010209o

Hi Jamal,
 When Jaguar uses the special initial guess routines for a transition metal-
 containing molecule, it typically tries to obtain closed-shell
 configurations for the ligands.  In your scandium complex, scandium's 3
 valence electrons are used to make closed-shells for the three ligands, but
 then the required +1 charge for the molecule can't be reconciled with the
 number of electrons in the ECP.  You can guide the TM initial guess by
 using an &atomic section that specifies where the unpaired electron
 and formal charge should go, but in this case it's probably easiest to
 just use the default initial guess algorithm, iguess=10.
 Note that the 'iacc=1' and 'iacscf=1' settings in your input file apply
 only to the pseudospectral method, which you have turned off with 'nops=1'.
 You can actually do this optimization with the following &gen section:
 On the other hand, if you are trying to obtain the ultimate accuracy in
 this calculation, replace 'iacc=1' with 'nops=1'.
 Dale Braden
 Schrodinger Technical Support |
 help &$at$& | 503-299-1150 | 503-299-4532 (fax)
 Schrodinger, Inc. | 1500 SW First Ave. Suite 1180, Portland OR 97201
 On Mon, 12 Feb 2001, Jamal Uddin wrote:
 -------- Original Message --------
 Subject: CCL:Not enough e- to doubly occupy core
 Date: Mon, 12 Feb 2001 12:50:25 -0600 (EST)
 From: Jamal Uddin <uddin &$at$&>
 To: CHEMISTRY &$at$&
 In optimizations of cationic transition metal complexes using JAGUAR I
 get the following error message:
  start of program hfig
  initial wavefunction generated automatically from atomic
  ERROR: fatal error -- debug information follows
       diasort: Not enough e- to doubly occupy core
 For transition metal, there is an effective core potential which I
 for the calculation of neutral molecules too but there were no error
 message. I would appreciate any suggestion or help. Thanks,
 Jamal Uddin